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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 424.3
BDBM429684

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ADAMTS5


(Rattus norvegicus (Rat))
BDBM429684
PNG
(5-cyclopropyl- 5-(3-(4-(3,5- dichlorophenyl) piper...)
Show SMILES Clc1cc(Cl)cc(c1)C1CCN(CC1)C(=O)CCC1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C20H23Cl2N3O3/c21-15-9-13(10-16(22)11-15)12-4-7-25(8-5-12)17(26)3-6-20(14-1-2-14)18(27)23-19(28)24-20/h9-12,14H,1-8H2,(H2,23,24,27,28)
PDB

UniProtKB/TrEMBL

GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 75n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by rnADAMTS-5 (1-564-6H).For the d...


US Patent US10550100 (2020)


BindingDB Entry DOI: 10.7270/Q2D2211N
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5


(Homo sapiens (Human))
BDBM429684
PNG
(5-cyclopropyl- 5-(3-(4-(3,5- dichlorophenyl) piper...)
Show SMILES Clc1cc(Cl)cc(c1)C1CCN(CC1)C(=O)CCC1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C20H23Cl2N3O3/c21-15-9-13(10-16(22)11-15)12-4-7-25(8-5-12)17(26)3-6-20(14-1-2-14)18(27)23-19(28)24-20/h9-12,14H,1-8H2,(H2,23,24,27,28)
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UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 75n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by human ADAMTS-5.For the dose res...


US Patent US10550100 (2020)


BindingDB Entry DOI: 10.7270/Q2D2211N
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM429684
PNG
(5-cyclopropyl- 5-(3-(4-(3,5- dichlorophenyl) piper...)
Show SMILES Clc1cc(Cl)cc(c1)C1CCN(CC1)C(=O)CCC1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C20H23Cl2N3O3/c21-15-9-13(10-16(22)11-15)12-4-7-25(8-5-12)17(26)3-6-20(14-1-2-14)18(27)23-19(28)24-20/h9-12,14H,1-8H2,(H2,23,24,27,28)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 75n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
The basis for the assay is the cleavage of the substrate 520 MMP FRET substrate XII by human ADAMTS6.The substrate contains sequence Arg-Pro-Lys-Pro-...


US Patent US10550100 (2020)


BindingDB Entry DOI: 10.7270/Q2D2211N
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM429684
PNG
(5-cyclopropyl- 5-(3-(4-(3,5- dichlorophenyl) piper...)
Show SMILES Clc1cc(Cl)cc(c1)C1CCN(CC1)C(=O)CCC1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C20H23Cl2N3O3/c21-15-9-13(10-16(22)11-15)12-4-7-25(8-5-12)17(26)3-6-20(14-1-2-14)18(27)23-19(28)24-20/h9-12,14H,1-8H2,(H2,23,24,27,28)
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GALAPAGOS NV

US Patent


Assay Description
The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC...


US Patent US10550100 (2020)


BindingDB Entry DOI: 10.7270/Q2D2211N
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM429684
PNG
(5-cyclopropyl- 5-(3-(4-(3,5- dichlorophenyl) piper...)
Show SMILES Clc1cc(Cl)cc(c1)C1CCN(CC1)C(=O)CCC1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C20H23Cl2N3O3/c21-15-9-13(10-16(22)11-15)12-4-7-25(8-5-12)17(26)3-6-20(14-1-2-14)18(27)23-19(28)24-20/h9-12,14H,1-8H2,(H2,23,24,27,28)
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n/an/a>100n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
The basis for the assay is the cleavage of the substrate 390 MMP FRET Substrate I (Anaspec Cat# AS-27076) by human MMP13 (Chemicon, Cat#CC068).For th...


US Patent US10550100 (2020)


BindingDB Entry DOI: 10.7270/Q2D2211N
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5


(Homo sapiens (Human))
BDBM429684
PNG
(5-cyclopropyl- 5-(3-(4-(3,5- dichlorophenyl) piper...)
Show SMILES Clc1cc(Cl)cc(c1)C1CCN(CC1)C(=O)CCC1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C20H23Cl2N3O3/c21-15-9-13(10-16(22)11-15)12-4-7-25(8-5-12)17(26)3-6-20(14-1-2-14)18(27)23-19(28)24-20/h9-12,14H,1-8H2,(H2,23,24,27,28)
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Article
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n/an/a 124n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02008
BindingDB Entry DOI: 10.7270/Q21R6VBM
More data for this
Ligand-Target Pair